[(2R,3R)-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate

C31H36FN5O6 — CID 67579161

IUPAC[(2R,3R)-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate
SMILESCC(=O)O[C@@H](C(=O)NCC1CCN(c2ccc(F)cc2C#N)CC1)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C31H36FN5O6/c1-21(38)43-28(27(30(40)37-13-5-6-14-37)35-31(41)42-20-23-7-3-2-4-8-23)29(39)34-19-22-11-15-36(16-12-22)26-10-9-25(32)17-24(26)18-33/h2-4,7-10,17,22,27-28H,5-6,11-16,19-20H2,1H3,(H,34,39)(H,35,41)/t27-,28-/m1/s1
InChIKeyVAVDBXVBPNTLJY-VSGBNLITSA-N
MW593.66 g/mol
LogP2.88
Rot. Bonds10

About [(2R,3R)-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate

[(2R,3R)-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate (PubChem CID 67579161) has the molecular formula C31H36FN5O6 and a molecular weight of 593.66 g/mol. Its IUPAC name is [(2R,3R)-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate
PubChem CID67579161
Molecular FormulaC31H36FN5O6
Molecular Weight593.66 g/mol
Exact Mass593.26
IUPAC Name[(2R,3R)-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate
SMILESCC(=O)O[C@@H](C(=O)NCC1CCN(c2ccc(F)cc2C#N)CC1)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C31H36FN5O6/c1-21(38)43-28(27(30(40)37-13-5-6-14-37)35-31(41)42-20-23-7-3-2-4-8-23)29(39)34-19-22-11-15-36(16-12-22)26-10-9-25(32)17-24(26)18-33/h2-4,7-10,17,22,27-28H,5-6,11-16,19-20H2,1H3,(H,34,39)(H,35,41)/t27-,28-/m1/s1
InChIKeyVAVDBXVBPNTLJY-VSGBNLITSA-N
XLogP2.88
TPSA141.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.66
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R,3R)-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate with MolForge

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Related Compounds

[(2R)-3-acetyloxy-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-1,4-dioxobutan-2-yl] acetate
CID 58923075
(2R,3R)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;(2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid;(2R,3R)-3-amino-N-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;tert-butyl (2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoate;tert-butyl (2R,3R)-2-acetyloxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (2R,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methanamine;[(2R,3R)-1-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate;thiophene-2-carbaldehyde
CID 157451270
(2R,3S)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-4-hydrazinyl-2,3-dihydroxy-4-methyliminobutanamide
CID 143154102
methyl 1-(2-cyano-4-fluorophenyl)piperidine-4-carboxylate
CID 63673144
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
benzyl N-[(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 41275132
benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 27535993
benzyl N-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 68959389
5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 63978241
N-benzyl-1-(2-cyano-4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 167874595
tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate
CID 54293223
1-(2-cyano-4-fluorophenyl)-N-[2-(ethoxymethyl)phenyl]piperidine-4-carboxamide
CID 167954599

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate?
The IUPAC name of [(2R,3R)-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate (CID 67579161) is [(2R,3R)-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate.
What is the SMILES notation for [(2R,3R)-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate?
The canonical SMILES for [(2R,3R)-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate is CC(=O)O[C@@H](C(=O)NCC1CCN(c2ccc(F)cc2C#N)CC1)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of [(2R,3R)-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate?
The InChIKey is VAVDBXVBPNTLJY-VSGBNLITSA-N. The full InChI is InChI=1S/C31H36FN5O6/c1-21(38)43-28(27(30(40)37-13-5-6-14-37)35-31(41)42-20-23-7-3-2-4-8-23)29(39)34-19-22-11-15-36(16-12-22)26-10-9-25(32)17-24(26)18-33/h2-4,7-10,17,22,27-28H,5-6,11-16,19-20H2,1H3,(H,34,39)(H,35,41)/t27-,28-/m1/s1.
What are the key properties of [(2R,3R)-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate?
[(2R,3R)-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate has a molecular weight of 593.66 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate is sourced from PubChem (CID 67579161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).